USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 509 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 THR OG1 : rot 180:sc= -0.58 USER MOD Set 1.2: A 48 GLN : amide:sc= -0.604 K(o=-1.2,f=-1.8) USER MOD Single : A 11 SER OG : rot -16:sc= 0.751 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00367 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.189 K(o=-0.19,f=-9!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0318 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -70:sc= 0.253 USER MOD Single : A 55 GLN : amide:sc= -0.0875 X(o=-0.088,f=-0.24) USER MOD Single : A 63 GLN : amide:sc= -0.0918 X(o=-0.092,f=-0.12) USER MOD Single : A 66 GLN : amide:sc= -1.5 X(o=-1.5,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.484 9.213 4.066 1.00 31.45 N ATOM 88 CA CYS A 8 3.132 8.976 4.414 1.00 25.32 C ATOM 89 C CYS A 8 2.217 9.704 3.449 1.00 23.22 C ATOM 90 O CYS A 8 2.634 10.643 2.766 1.00 35.20 O ATOM 91 CB CYS A 8 2.874 9.481 5.819 1.00 12.40 C ATOM 92 SG CYS A 8 3.826 8.657 7.134 1.00 51.33 S ATOM 0 HA CYS A 8 2.934 7.905 4.365 1.00 25.32 H new ATOM 0 HB2 CYS A 8 3.094 10.548 5.849 1.00 12.40 H new ATOM 0 HB3 CYS A 8 1.812 9.368 6.038 1.00 12.40 H new ATOM 97 N CYS A 9 0.994 9.267 3.388 1.00 2.30 N ATOM 98 CA CYS A 9 0.005 9.886 2.550 1.00 5.53 C ATOM 99 C CYS A 9 -0.656 11.044 3.235 1.00 74.44 C ATOM 100 O CYS A 9 -0.372 11.352 4.394 1.00 71.51 O ATOM 101 CB CYS A 9 -1.049 8.882 2.160 1.00 32.54 C ATOM 102 SG CYS A 9 -0.506 7.629 0.991 1.00 34.11 S ATOM 0 H CYS A 9 0.651 8.467 3.920 1.00 2.30 H new ATOM 0 HA CYS A 9 0.518 10.255 1.662 1.00 5.53 H new ATOM 0 HB2 CYS A 9 -1.408 8.386 3.061 1.00 32.54 H new ATOM 0 HB3 CYS A 9 -1.897 9.416 1.730 1.00 32.54 H new ATOM 107 N LEU A 10 -1.533 11.681 2.512 1.00 22.31 N ATOM 108 CA LEU A 10 -2.309 12.758 3.019 1.00 33.50 C ATOM 109 C LEU A 10 -3.718 12.283 3.255 1.00 71.44 C ATOM 110 O LEU A 10 -4.349 12.657 4.248 1.00 44.32 O ATOM 111 CB LEU A 10 -2.330 13.919 2.024 1.00 1.24 C ATOM 112 CG LEU A 10 -0.980 14.528 1.667 1.00 15.04 C ATOM 113 CD1 LEU A 10 -1.161 15.645 0.661 1.00 4.14 C ATOM 114 CD2 LEU A 10 -0.283 15.041 2.914 1.00 15.51 C ATOM 0 H LEU A 10 -1.726 11.456 1.536 1.00 22.31 H new ATOM 0 HA LEU A 10 -1.866 13.103 3.953 1.00 33.50 H new ATOM 0 HB2 LEU A 10 -2.803 13.573 1.105 1.00 1.24 H new ATOM 0 HB3 LEU A 10 -2.964 14.707 2.431 1.00 1.24 H new ATOM 0 HG LEU A 10 -0.355 13.755 1.219 1.00 15.04 H new ATOM 0 HD11 LEU A 10 -0.189 16.073 0.413 1.00 4.14 H new ATOM 0 HD12 LEU A 10 -1.624 15.249 -0.243 1.00 4.14 H new ATOM 0 HD13 LEU A 10 -1.800 16.418 1.087 1.00 4.14 H new ATOM 0 HD21 LEU A 10 0.680 15.473 2.641 1.00 15.51 H new ATOM 0 HD22 LEU A 10 -0.901 15.803 3.389 1.00 15.51 H new ATOM 0 HD23 LEU A 10 -0.127 14.216 3.609 1.00 15.51 H new ATOM 126 N SER A 11 -4.226 11.442 2.347 1.00 42.01 N ATOM 127 CA SER A 11 -5.596 10.978 2.429 1.00 1.35 C ATOM 128 C SER A 11 -5.787 9.770 1.552 1.00 23.32 C ATOM 129 O SER A 11 -4.908 9.428 0.751 1.00 22.03 O ATOM 130 CB SER A 11 -6.568 12.078 1.948 1.00 24.31 C ATOM 131 OG SER A 11 -6.473 13.252 2.735 1.00 21.31 O ATOM 0 H SER A 11 -3.702 11.075 1.552 1.00 42.01 H new ATOM 0 HA SER A 11 -5.803 10.727 3.469 1.00 1.35 H new ATOM 0 HB2 SER A 11 -6.354 12.321 0.907 1.00 24.31 H new ATOM 0 HB3 SER A 11 -7.590 11.700 1.983 1.00 24.31 H new ATOM 0 HG SER A 11 -6.008 13.047 3.573 1.00 21.31 H new ATOM 137 N VAL A 12 -6.910 9.121 1.718 1.00 41.11 N ATOM 138 CA VAL A 12 -7.315 8.056 0.865 1.00 15.31 C ATOM 139 C VAL A 12 -8.764 8.375 0.519 1.00 42.21 C ATOM 140 O VAL A 12 -9.415 9.132 1.255 1.00 34.21 O ATOM 141 CB VAL A 12 -7.237 6.634 1.574 1.00 62.23 C ATOM 142 CG1 VAL A 12 -6.052 6.527 2.502 1.00 51.24 C ATOM 143 CG2 VAL A 12 -8.513 6.211 2.272 1.00 24.51 C ATOM 0 H VAL A 12 -7.573 9.328 2.465 1.00 41.11 H new ATOM 0 HA VAL A 12 -6.659 7.988 -0.003 1.00 15.31 H new ATOM 0 HB VAL A 12 -7.099 5.928 0.755 1.00 62.23 H new ATOM 0 HG11 VAL A 12 -6.039 5.540 2.964 1.00 51.24 H new ATOM 0 HG12 VAL A 12 -5.132 6.675 1.936 1.00 51.24 H new ATOM 0 HG13 VAL A 12 -6.127 7.289 3.278 1.00 51.24 H new ATOM 0 HG21 VAL A 12 -8.371 5.231 2.727 1.00 24.51 H new ATOM 0 HG22 VAL A 12 -8.763 6.938 3.045 1.00 24.51 H new ATOM 0 HG23 VAL A 12 -9.325 6.160 1.546 1.00 24.51 H new ATOM 153 N THR A 13 -9.263 7.883 -0.554 1.00 14.00 N ATOM 154 CA THR A 13 -10.657 8.092 -0.845 1.00 74.11 C ATOM 155 C THR A 13 -11.434 6.855 -0.379 1.00 31.11 C ATOM 156 O THR A 13 -10.817 5.914 0.147 1.00 61.53 O ATOM 157 CB THR A 13 -10.923 8.465 -2.341 1.00 61.41 C ATOM 158 OG1 THR A 13 -12.319 8.722 -2.567 1.00 15.24 O ATOM 159 CG2 THR A 13 -10.451 7.388 -3.279 1.00 53.00 C ATOM 0 H THR A 13 -8.747 7.338 -1.245 1.00 14.00 H new ATOM 0 HA THR A 13 -11.013 8.963 -0.295 1.00 74.11 H new ATOM 0 HB THR A 13 -10.353 9.371 -2.546 1.00 61.41 H new ATOM 0 HG1 THR A 13 -12.461 8.955 -3.508 1.00 15.24 H new ATOM 0 HG21 THR A 13 -10.654 7.686 -4.307 1.00 53.00 H new ATOM 0 HG22 THR A 13 -9.379 7.237 -3.150 1.00 53.00 H new ATOM 0 HG23 THR A 13 -10.977 6.459 -3.060 1.00 53.00 H new ATOM 167 N GLN A 14 -12.755 6.862 -0.521 1.00 15.21 N ATOM 168 CA GLN A 14 -13.607 5.765 -0.059 1.00 11.40 C ATOM 169 C GLN A 14 -13.093 4.415 -0.569 1.00 13.23 C ATOM 170 O GLN A 14 -12.923 3.461 0.203 1.00 52.11 O ATOM 171 CB GLN A 14 -15.041 5.997 -0.500 1.00 74.20 C ATOM 172 CG GLN A 14 -16.001 4.939 -0.021 1.00 71.15 C ATOM 173 CD GLN A 14 -17.413 5.234 -0.432 1.00 54.43 C ATOM 174 OE1 GLN A 14 -17.867 4.820 -1.501 1.00 11.22 O ATOM 175 NE2 GLN A 14 -18.117 5.941 0.394 1.00 72.41 N ATOM 0 H GLN A 14 -13.268 7.627 -0.959 1.00 15.21 H new ATOM 0 HA GLN A 14 -13.576 5.741 1.030 1.00 11.40 H new ATOM 0 HB2 GLN A 14 -15.372 6.968 -0.133 1.00 74.20 H new ATOM 0 HB3 GLN A 14 -15.075 6.039 -1.589 1.00 74.20 H new ATOM 0 HG2 GLN A 14 -15.702 3.970 -0.421 1.00 71.15 H new ATOM 0 HG3 GLN A 14 -15.947 4.866 1.065 1.00 71.15 H new ATOM 0 HE21 GLN A 14 -17.704 6.265 1.269 1.00 72.41 H new ATOM 0 HE22 GLN A 14 -19.084 6.174 0.170 1.00 72.41 H new ATOM 184 N LYS A 15 -12.834 4.347 -1.843 1.00 42.42 N ATOM 185 CA LYS A 15 -12.254 3.189 -2.428 1.00 54.41 C ATOM 186 C LYS A 15 -11.402 3.611 -3.628 1.00 31.42 C ATOM 187 O LYS A 15 -11.888 3.679 -4.751 1.00 14.30 O ATOM 188 CB LYS A 15 -13.315 2.164 -2.799 1.00 51.20 C ATOM 189 CG LYS A 15 -12.748 0.854 -3.279 1.00 3.02 C ATOM 190 CD LYS A 15 -13.836 -0.200 -3.432 1.00 1.21 C ATOM 191 CE LYS A 15 -14.894 0.209 -4.445 1.00 45.31 C ATOM 192 NZ LYS A 15 -16.020 -0.746 -4.473 1.00 13.20 N ATOM 0 H LYS A 15 -13.023 5.102 -2.503 1.00 42.42 H new ATOM 0 HA LYS A 15 -11.607 2.698 -1.702 1.00 54.41 H new ATOM 0 HB2 LYS A 15 -13.949 1.980 -1.932 1.00 51.20 H new ATOM 0 HB3 LYS A 15 -13.954 2.581 -3.578 1.00 51.20 H new ATOM 0 HG2 LYS A 15 -12.246 1.002 -4.235 1.00 3.02 H new ATOM 0 HG3 LYS A 15 -11.995 0.502 -2.574 1.00 3.02 H new ATOM 0 HD2 LYS A 15 -13.385 -1.143 -3.741 1.00 1.21 H new ATOM 0 HD3 LYS A 15 -14.309 -0.374 -2.466 1.00 1.21 H new ATOM 0 HE2 LYS A 15 -15.266 1.204 -4.201 1.00 45.31 H new ATOM 0 HE3 LYS A 15 -14.444 0.271 -5.436 1.00 45.31 H new ATOM 0 HZ1 LYS A 15 -16.722 -0.435 -5.175 1.00 13.20 H new ATOM 0 HZ2 LYS A 15 -15.668 -1.690 -4.730 1.00 13.20 H new ATOM 0 HZ3 LYS A 15 -16.464 -0.786 -3.534 1.00 13.20 H new ATOM 206 N PRO A 16 -10.132 3.997 -3.354 1.00 34.44 N ATOM 207 CA PRO A 16 -9.181 4.534 -4.349 1.00 25.52 C ATOM 208 C PRO A 16 -9.048 3.790 -5.694 1.00 25.22 C ATOM 209 O PRO A 16 -9.673 4.173 -6.678 1.00 22.10 O ATOM 210 CB PRO A 16 -7.842 4.588 -3.578 1.00 15.11 C ATOM 211 CG PRO A 16 -8.096 3.814 -2.330 1.00 63.14 C ATOM 212 CD PRO A 16 -9.514 3.997 -2.020 1.00 13.14 C ATOM 0 HA PRO A 16 -9.547 5.497 -4.706 1.00 25.52 H new ATOM 0 HB2 PRO A 16 -7.032 4.148 -4.159 1.00 15.11 H new ATOM 0 HB3 PRO A 16 -7.554 5.615 -3.356 1.00 15.11 H new ATOM 0 HG2 PRO A 16 -7.861 2.759 -2.471 1.00 63.14 H new ATOM 0 HG3 PRO A 16 -7.469 4.174 -1.514 1.00 63.14 H new ATOM 0 HD2 PRO A 16 -9.900 3.193 -1.394 1.00 13.14 H new ATOM 0 HD3 PRO A 16 -9.696 4.931 -1.488 1.00 13.14 H new ATOM 220 N ILE A 17 -8.275 2.732 -5.734 1.00 22.42 N ATOM 221 CA ILE A 17 -7.971 2.073 -7.004 1.00 2.13 C ATOM 222 C ILE A 17 -8.072 0.572 -6.862 1.00 60.14 C ATOM 223 O ILE A 17 -8.049 0.060 -5.741 1.00 52.32 O ATOM 224 CB ILE A 17 -6.521 2.428 -7.554 1.00 45.43 C ATOM 225 CG1 ILE A 17 -5.349 1.900 -6.649 1.00 14.23 C ATOM 226 CG2 ILE A 17 -6.372 3.915 -7.829 1.00 21.45 C ATOM 227 CD1 ILE A 17 -5.254 2.481 -5.246 1.00 50.44 C ATOM 0 H ILE A 17 -7.843 2.303 -4.915 1.00 22.42 H new ATOM 0 HA ILE A 17 -8.708 2.443 -7.717 1.00 2.13 H new ATOM 0 HB ILE A 17 -6.434 1.892 -8.499 1.00 45.43 H new ATOM 0 HG12 ILE A 17 -5.446 0.818 -6.563 1.00 14.23 H new ATOM 0 HG13 ILE A 17 -4.408 2.096 -7.163 1.00 14.23 H new ATOM 0 HG21 ILE A 17 -5.368 4.117 -8.203 1.00 21.45 H new ATOM 0 HG22 ILE A 17 -7.106 4.223 -8.574 1.00 21.45 H new ATOM 0 HG23 ILE A 17 -6.535 4.474 -6.907 1.00 21.45 H new ATOM 0 HD11 ILE A 17 -4.406 2.036 -4.725 1.00 50.44 H new ATOM 0 HD12 ILE A 17 -5.117 3.561 -5.308 1.00 50.44 H new ATOM 0 HD13 ILE A 17 -6.171 2.263 -4.699 1.00 50.44 H new ATOM 239 N PRO A 18 -8.230 -0.166 -7.979 1.00 40.41 N ATOM 240 CA PRO A 18 -8.197 -1.616 -7.949 1.00 74.45 C ATOM 241 C PRO A 18 -6.838 -2.092 -7.439 1.00 13.12 C ATOM 242 O PRO A 18 -5.795 -1.696 -7.951 1.00 15.12 O ATOM 243 CB PRO A 18 -8.393 -2.026 -9.423 1.00 31.55 C ATOM 244 CG PRO A 18 -8.087 -0.798 -10.212 1.00 32.20 C ATOM 245 CD PRO A 18 -8.483 0.351 -9.341 1.00 4.43 C ATOM 0 HA PRO A 18 -8.953 -2.047 -7.293 1.00 74.45 H new ATOM 0 HB2 PRO A 18 -7.728 -2.846 -9.696 1.00 31.55 H new ATOM 0 HB3 PRO A 18 -9.412 -2.368 -9.605 1.00 31.55 H new ATOM 0 HG2 PRO A 18 -7.028 -0.750 -10.467 1.00 32.20 H new ATOM 0 HG3 PRO A 18 -8.641 -0.787 -11.150 1.00 32.20 H new ATOM 0 HD2 PRO A 18 -7.890 1.241 -9.552 1.00 4.43 H new ATOM 0 HD3 PRO A 18 -9.529 0.624 -9.482 1.00 4.43 H new ATOM 253 N GLY A 19 -6.854 -2.950 -6.461 1.00 23.31 N ATOM 254 CA GLY A 19 -5.625 -3.384 -5.830 1.00 4.21 C ATOM 255 C GLY A 19 -4.800 -4.329 -6.655 1.00 22.34 C ATOM 256 O GLY A 19 -3.783 -4.809 -6.212 1.00 31.13 O ATOM 0 H GLY A 19 -7.701 -3.368 -6.077 1.00 23.31 H new ATOM 0 HA2 GLY A 19 -5.023 -2.506 -5.595 1.00 4.21 H new ATOM 0 HA3 GLY A 19 -5.868 -3.866 -4.883 1.00 4.21 H new ATOM 260 N TYR A 20 -5.242 -4.622 -7.824 1.00 34.14 N ATOM 261 CA TYR A 20 -4.512 -5.492 -8.680 1.00 2.21 C ATOM 262 C TYR A 20 -3.530 -4.715 -9.558 1.00 5.32 C ATOM 263 O TYR A 20 -2.782 -5.309 -10.334 1.00 1.34 O ATOM 264 CB TYR A 20 -5.461 -6.345 -9.500 1.00 62.44 C ATOM 265 CG TYR A 20 -6.319 -7.253 -8.650 1.00 0.44 C ATOM 266 CD1 TYR A 20 -5.826 -8.465 -8.197 1.00 13.44 C ATOM 267 CD2 TYR A 20 -7.615 -6.898 -8.295 1.00 34.41 C ATOM 268 CE1 TYR A 20 -6.594 -9.301 -7.418 1.00 12.20 C ATOM 269 CE2 TYR A 20 -8.392 -7.731 -7.514 1.00 51.12 C ATOM 270 CZ TYR A 20 -7.875 -8.934 -7.077 1.00 34.34 C ATOM 271 OH TYR A 20 -8.649 -9.778 -6.299 1.00 71.42 O ATOM 0 H TYR A 20 -6.115 -4.269 -8.215 1.00 34.14 H new ATOM 0 HA TYR A 20 -3.914 -6.163 -8.063 1.00 2.21 H new ATOM 0 HB2 TYR A 20 -6.105 -5.696 -10.093 1.00 62.44 H new ATOM 0 HB3 TYR A 20 -4.885 -6.949 -10.201 1.00 62.44 H new ATOM 0 HD1 TYR A 20 -4.821 -8.760 -8.460 1.00 13.44 H new ATOM 0 HD2 TYR A 20 -8.021 -5.957 -8.635 1.00 34.41 H new ATOM 0 HE1 TYR A 20 -6.192 -10.243 -7.075 1.00 12.20 H new ATOM 0 HE2 TYR A 20 -9.398 -7.443 -7.247 1.00 51.12 H new ATOM 0 HH TYR A 20 -9.527 -9.370 -6.148 1.00 71.42 H new ATOM 281 N ILE A 21 -3.523 -3.385 -9.424 1.00 31.25 N ATOM 282 CA ILE A 21 -2.586 -2.561 -10.186 1.00 11.32 C ATOM 283 C ILE A 21 -1.437 -2.076 -9.299 1.00 70.21 C ATOM 284 O ILE A 21 -0.619 -1.272 -9.718 1.00 1.11 O ATOM 285 CB ILE A 21 -3.257 -1.331 -10.870 1.00 31.32 C ATOM 286 CG1 ILE A 21 -3.823 -0.342 -9.838 1.00 51.01 C ATOM 287 CG2 ILE A 21 -4.349 -1.791 -11.823 1.00 24.33 C ATOM 288 CD1 ILE A 21 -4.396 0.923 -10.448 1.00 72.24 C ATOM 0 H ILE A 21 -4.145 -2.865 -8.805 1.00 31.25 H new ATOM 0 HA ILE A 21 -2.204 -3.208 -10.976 1.00 11.32 H new ATOM 0 HB ILE A 21 -2.488 -0.806 -11.437 1.00 31.32 H new ATOM 0 HG12 ILE A 21 -4.602 -0.840 -9.261 1.00 51.01 H new ATOM 0 HG13 ILE A 21 -3.033 -0.070 -9.138 1.00 51.01 H new ATOM 0 HG21 ILE A 21 -4.810 -0.923 -12.294 1.00 24.33 H new ATOM 0 HG22 ILE A 21 -3.916 -2.433 -12.590 1.00 24.33 H new ATOM 0 HG23 ILE A 21 -5.105 -2.347 -11.269 1.00 24.33 H new ATOM 0 HD11 ILE A 21 -4.775 1.569 -9.656 1.00 72.24 H new ATOM 0 HD12 ILE A 21 -3.616 1.446 -11.001 1.00 72.24 H new ATOM 0 HD13 ILE A 21 -5.210 0.664 -11.126 1.00 72.24 H new ATOM 300 N VAL A 22 -1.377 -2.572 -8.079 1.00 64.21 N ATOM 301 CA VAL A 22 -0.313 -2.185 -7.170 1.00 32.54 C ATOM 302 C VAL A 22 0.900 -3.110 -7.260 1.00 40.25 C ATOM 303 O VAL A 22 0.778 -4.335 -7.259 1.00 51.53 O ATOM 304 CB VAL A 22 -0.796 -1.936 -5.702 1.00 12.10 C ATOM 305 CG1 VAL A 22 -1.602 -3.075 -5.164 1.00 33.32 C ATOM 306 CG2 VAL A 22 0.370 -1.650 -4.788 1.00 41.32 C ATOM 0 H VAL A 22 -2.046 -3.239 -7.695 1.00 64.21 H new ATOM 0 HA VAL A 22 0.026 -1.209 -7.516 1.00 32.54 H new ATOM 0 HB VAL A 22 -1.445 -1.061 -5.735 1.00 12.10 H new ATOM 0 HG11 VAL A 22 -1.912 -2.851 -4.143 1.00 33.32 H new ATOM 0 HG12 VAL A 22 -2.484 -3.223 -5.787 1.00 33.32 H new ATOM 0 HG13 VAL A 22 -0.998 -3.982 -5.169 1.00 33.32 H new ATOM 0 HG21 VAL A 22 0.005 -1.481 -3.775 1.00 41.32 H new ATOM 0 HG22 VAL A 22 1.052 -2.500 -4.791 1.00 41.32 H new ATOM 0 HG23 VAL A 22 0.897 -0.762 -5.137 1.00 41.32 H new ATOM 316 N ARG A 23 2.062 -2.491 -7.368 1.00 54.23 N ATOM 317 CA ARG A 23 3.323 -3.172 -7.551 1.00 40.22 C ATOM 318 C ARG A 23 3.860 -3.572 -6.158 1.00 15.11 C ATOM 319 O ARG A 23 4.153 -4.736 -5.900 1.00 31.31 O ATOM 320 CB ARG A 23 4.295 -2.187 -8.258 1.00 24.24 C ATOM 321 CG ARG A 23 5.429 -2.827 -9.067 1.00 25.32 C ATOM 322 CD ARG A 23 6.367 -3.648 -8.224 1.00 13.33 C ATOM 323 NE ARG A 23 7.411 -4.270 -9.024 1.00 10.10 N ATOM 324 CZ ARG A 23 8.372 -5.061 -8.547 1.00 63.34 C ATOM 325 NH1 ARG A 23 8.474 -5.282 -7.236 1.00 42.02 N ATOM 326 NH2 ARG A 23 9.243 -5.611 -9.382 1.00 61.13 N ATOM 0 H ARG A 23 2.153 -1.476 -7.329 1.00 54.23 H new ATOM 0 HA ARG A 23 3.217 -4.070 -8.159 1.00 40.22 H new ATOM 0 HB2 ARG A 23 3.714 -1.550 -8.925 1.00 24.24 H new ATOM 0 HB3 ARG A 23 4.736 -1.538 -7.502 1.00 24.24 H new ATOM 0 HG2 ARG A 23 5.000 -3.460 -9.844 1.00 25.32 H new ATOM 0 HG3 ARG A 23 5.995 -2.043 -9.571 1.00 25.32 H new ATOM 0 HD2 ARG A 23 6.822 -3.013 -7.464 1.00 13.33 H new ATOM 0 HD3 ARG A 23 5.803 -4.419 -7.700 1.00 13.33 H new ATOM 0 HE ARG A 23 7.407 -4.087 -10.027 1.00 10.10 H new ATOM 0 HH11 ARG A 23 7.815 -4.845 -6.592 1.00 42.02 H new ATOM 0 HH12 ARG A 23 9.211 -5.888 -6.877 1.00 42.02 H new ATOM 0 HH21 ARG A 23 9.175 -5.428 -10.383 1.00 61.13 H new ATOM 0 HH22 ARG A 23 9.981 -6.217 -9.023 1.00 61.13 H new ATOM 340 N ASN A 24 3.980 -2.584 -5.285 1.00 22.14 N ATOM 341 CA ASN A 24 4.418 -2.768 -3.889 1.00 73.33 C ATOM 342 C ASN A 24 3.660 -1.825 -3.010 1.00 32.03 C ATOM 343 O ASN A 24 3.142 -0.814 -3.481 1.00 61.42 O ATOM 344 CB ASN A 24 5.933 -2.521 -3.674 1.00 64.23 C ATOM 345 CG ASN A 24 6.843 -3.607 -4.210 1.00 21.10 C ATOM 346 OD1 ASN A 24 7.287 -3.558 -5.352 1.00 4.15 O ATOM 347 ND2 ASN A 24 7.139 -4.586 -3.383 1.00 1.33 N ATOM 0 H ASN A 24 3.775 -1.613 -5.519 1.00 22.14 H new ATOM 0 HA ASN A 24 4.220 -3.810 -3.638 1.00 73.33 H new ATOM 0 HB2 ASN A 24 6.202 -1.577 -4.147 1.00 64.23 H new ATOM 0 HB3 ASN A 24 6.119 -2.407 -2.606 1.00 64.23 H new ATOM 0 HD21 ASN A 24 7.758 -5.339 -3.685 1.00 1.33 H new ATOM 0 HD22 ASN A 24 6.750 -4.592 -2.440 1.00 1.33 H new ATOM 354 N PHE A 25 3.593 -2.126 -1.750 1.00 24.02 N ATOM 355 CA PHE A 25 2.880 -1.291 -0.826 1.00 55.23 C ATOM 356 C PHE A 25 3.734 -1.037 0.404 1.00 32.50 C ATOM 357 O PHE A 25 4.735 -1.739 0.638 1.00 63.03 O ATOM 358 CB PHE A 25 1.547 -1.949 -0.409 1.00 15.21 C ATOM 359 CG PHE A 25 1.705 -3.204 0.425 1.00 25.54 C ATOM 360 CD1 PHE A 25 2.022 -4.417 -0.162 1.00 32.32 C ATOM 361 CD2 PHE A 25 1.549 -3.156 1.798 1.00 73.45 C ATOM 362 CE1 PHE A 25 2.176 -5.551 0.602 1.00 3.42 C ATOM 363 CE2 PHE A 25 1.702 -4.283 2.564 1.00 3.22 C ATOM 364 CZ PHE A 25 2.017 -5.485 1.966 1.00 34.13 C ATOM 0 H PHE A 25 4.026 -2.950 -1.333 1.00 24.02 H new ATOM 0 HA PHE A 25 2.659 -0.343 -1.317 1.00 55.23 H new ATOM 0 HB2 PHE A 25 0.958 -1.225 0.154 1.00 15.21 H new ATOM 0 HB3 PHE A 25 0.979 -2.193 -1.307 1.00 15.21 H new ATOM 0 HD1 PHE A 25 2.150 -4.474 -1.233 1.00 32.32 H new ATOM 0 HD2 PHE A 25 1.303 -2.218 2.274 1.00 73.45 H new ATOM 0 HE1 PHE A 25 2.421 -6.491 0.131 1.00 3.42 H new ATOM 0 HE2 PHE A 25 1.576 -4.229 3.635 1.00 3.22 H new ATOM 0 HZ PHE A 25 2.139 -6.373 2.568 1.00 34.13 H new ATOM 374 N HIS A 26 3.363 -0.037 1.162 1.00 11.32 N ATOM 375 CA HIS A 26 3.994 0.271 2.437 1.00 3.51 C ATOM 376 C HIS A 26 2.893 0.547 3.426 1.00 65.32 C ATOM 377 O HIS A 26 1.921 1.223 3.086 1.00 4.01 O ATOM 378 CB HIS A 26 4.943 1.490 2.360 1.00 64.13 C ATOM 379 CG HIS A 26 6.110 1.345 1.423 1.00 20.22 C ATOM 380 ND1 HIS A 26 6.481 2.321 0.521 1.00 32.31 N ATOM 381 CD2 HIS A 26 7.021 0.355 1.285 1.00 11.32 C ATOM 382 CE1 HIS A 26 7.556 1.936 -0.129 1.00 73.24 C ATOM 383 NE2 HIS A 26 7.908 0.746 0.313 1.00 53.32 N ATOM 0 H HIS A 26 2.605 0.599 0.915 1.00 11.32 H new ATOM 0 HA HIS A 26 4.609 -0.577 2.737 1.00 3.51 H new ATOM 0 HB2 HIS A 26 4.363 2.361 2.057 1.00 64.13 H new ATOM 0 HB3 HIS A 26 5.326 1.694 3.360 1.00 64.13 H new ATOM 0 HD2 HIS A 26 7.046 -0.572 1.838 1.00 11.32 H new ATOM 0 HE1 HIS A 26 8.065 2.500 -0.896 1.00 73.24 H new ATOM 0 HE2 HIS A 26 8.708 0.204 -0.013 1.00 53.32 H new ATOM 392 N TYR A 27 3.016 0.028 4.616 1.00 11.11 N ATOM 393 CA TYR A 27 1.983 0.157 5.609 1.00 60.12 C ATOM 394 C TYR A 27 2.349 1.278 6.596 1.00 4.21 C ATOM 395 O TYR A 27 3.249 1.126 7.430 1.00 41.52 O ATOM 396 CB TYR A 27 1.849 -1.176 6.327 1.00 61.32 C ATOM 397 CG TYR A 27 0.489 -1.429 6.886 1.00 44.54 C ATOM 398 CD1 TYR A 27 -0.584 -1.536 6.029 1.00 1.03 C ATOM 399 CD2 TYR A 27 0.269 -1.589 8.241 1.00 53.10 C ATOM 400 CE1 TYR A 27 -1.842 -1.793 6.485 1.00 21.43 C ATOM 401 CE2 TYR A 27 -1.004 -1.847 8.723 1.00 64.35 C ATOM 402 CZ TYR A 27 -2.058 -1.947 7.838 1.00 52.41 C ATOM 403 OH TYR A 27 -3.331 -2.209 8.309 1.00 14.41 O ATOM 0 H TYR A 27 3.834 -0.496 4.926 1.00 11.11 H new ATOM 0 HA TYR A 27 1.032 0.417 5.144 1.00 60.12 H new ATOM 0 HB2 TYR A 27 2.101 -1.978 5.633 1.00 61.32 H new ATOM 0 HB3 TYR A 27 2.577 -1.216 7.137 1.00 61.32 H new ATOM 0 HD1 TYR A 27 -0.424 -1.413 4.968 1.00 1.03 H new ATOM 0 HD2 TYR A 27 1.097 -1.512 8.930 1.00 53.10 H new ATOM 0 HE1 TYR A 27 -2.665 -1.876 5.791 1.00 21.43 H new ATOM 0 HE2 TYR A 27 -1.170 -1.969 9.783 1.00 64.35 H new ATOM 0 HH TYR A 27 -3.308 -2.290 9.285 1.00 14.41 H new ATOM 413 N LEU A 28 1.671 2.393 6.465 1.00 64.23 N ATOM 414 CA LEU A 28 1.926 3.603 7.259 1.00 4.22 C ATOM 415 C LEU A 28 0.950 3.661 8.426 1.00 64.22 C ATOM 416 O LEU A 28 -0.268 3.611 8.228 1.00 0.15 O ATOM 417 CB LEU A 28 1.725 4.885 6.382 1.00 64.32 C ATOM 418 CG LEU A 28 2.702 5.182 5.203 1.00 62.12 C ATOM 419 CD1 LEU A 28 4.085 5.498 5.692 1.00 41.41 C ATOM 420 CD2 LEU A 28 2.758 4.056 4.210 1.00 42.33 C ATOM 0 H LEU A 28 0.910 2.502 5.795 1.00 64.23 H new ATOM 0 HA LEU A 28 2.953 3.567 7.622 1.00 4.22 H new ATOM 0 HB2 LEU A 28 0.719 4.839 5.966 1.00 64.32 H new ATOM 0 HB3 LEU A 28 1.754 5.744 7.052 1.00 64.32 H new ATOM 0 HG LEU A 28 2.302 6.060 4.696 1.00 62.12 H new ATOM 0 HD11 LEU A 28 4.735 5.699 4.840 1.00 41.41 H new ATOM 0 HD12 LEU A 28 4.051 6.376 6.337 1.00 41.41 H new ATOM 0 HD13 LEU A 28 4.475 4.649 6.254 1.00 41.41 H new ATOM 0 HD21 LEU A 28 3.452 4.311 3.409 1.00 42.33 H new ATOM 0 HD22 LEU A 28 3.098 3.148 4.708 1.00 42.33 H new ATOM 0 HD23 LEU A 28 1.765 3.890 3.791 1.00 42.33 H new ATOM 432 N LEU A 29 1.459 3.754 9.622 1.00 51.51 N ATOM 433 CA LEU A 29 0.614 3.839 10.793 1.00 35.45 C ATOM 434 C LEU A 29 0.918 5.104 11.551 1.00 52.12 C ATOM 435 O LEU A 29 1.845 5.843 11.201 1.00 22.14 O ATOM 436 CB LEU A 29 0.842 2.636 11.712 1.00 12.34 C ATOM 437 CG LEU A 29 0.566 1.271 11.101 1.00 41.10 C ATOM 438 CD1 LEU A 29 0.852 0.164 12.108 1.00 4.34 C ATOM 439 CD2 LEU A 29 -0.870 1.182 10.590 1.00 52.54 C ATOM 0 H LEU A 29 2.460 3.773 9.818 1.00 51.51 H new ATOM 0 HA LEU A 29 -0.426 3.844 10.466 1.00 35.45 H new ATOM 0 HB2 LEU A 29 1.876 2.656 12.055 1.00 12.34 H new ATOM 0 HB3 LEU A 29 0.211 2.752 12.593 1.00 12.34 H new ATOM 0 HG LEU A 29 1.234 1.139 10.250 1.00 41.10 H new ATOM 0 HD11 LEU A 29 0.648 -0.805 11.652 1.00 4.34 H new ATOM 0 HD12 LEU A 29 1.898 0.209 12.411 1.00 4.34 H new ATOM 0 HD13 LEU A 29 0.215 0.294 12.983 1.00 4.34 H new ATOM 0 HD21 LEU A 29 -1.042 0.196 10.158 1.00 52.54 H new ATOM 0 HD22 LEU A 29 -1.561 1.341 11.418 1.00 52.54 H new ATOM 0 HD23 LEU A 29 -1.033 1.945 9.829 1.00 52.54 H new ATOM 451 N ILE A 30 0.162 5.352 12.614 1.00 40.35 N ATOM 452 CA ILE A 30 0.409 6.522 13.443 1.00 31.23 C ATOM 453 C ILE A 30 1.673 6.288 14.266 1.00 73.23 C ATOM 454 O ILE A 30 2.307 7.223 14.776 1.00 22.41 O ATOM 455 CB ILE A 30 -0.793 6.864 14.360 1.00 34.13 C ATOM 456 CG1 ILE A 30 -2.077 6.976 13.520 1.00 60.05 C ATOM 457 CG2 ILE A 30 -0.521 8.190 15.081 1.00 53.10 C ATOM 458 CD1 ILE A 30 -3.325 7.293 14.322 1.00 54.42 C ATOM 0 H ILE A 30 -0.616 4.767 12.918 1.00 40.35 H new ATOM 0 HA ILE A 30 0.546 7.382 12.788 1.00 31.23 H new ATOM 0 HB ILE A 30 -0.924 6.072 15.097 1.00 34.13 H new ATOM 0 HG12 ILE A 30 -1.937 7.751 12.767 1.00 60.05 H new ATOM 0 HG13 ILE A 30 -2.231 6.038 12.987 1.00 60.05 H new ATOM 0 HG21 ILE A 30 -1.365 8.433 15.727 1.00 53.10 H new ATOM 0 HG22 ILE A 30 0.382 8.098 15.684 1.00 53.10 H new ATOM 0 HG23 ILE A 30 -0.387 8.983 14.346 1.00 53.10 H new ATOM 0 HD11 ILE A 30 -4.182 7.354 13.652 1.00 54.42 H new ATOM 0 HD12 ILE A 30 -3.494 6.507 15.058 1.00 54.42 H new ATOM 0 HD13 ILE A 30 -3.196 8.247 14.834 1.00 54.42 H new ATOM 470 N LYS A 31 2.051 5.024 14.346 1.00 42.23 N ATOM 471 CA LYS A 31 3.267 4.598 15.008 1.00 71.33 C ATOM 472 C LYS A 31 4.464 5.145 14.259 1.00 64.31 C ATOM 473 O LYS A 31 5.520 5.381 14.832 1.00 64.51 O ATOM 474 CB LYS A 31 3.338 3.078 15.022 1.00 31.32 C ATOM 475 CG LYS A 31 2.150 2.402 15.682 1.00 62.42 C ATOM 476 CD LYS A 31 1.986 2.813 17.146 1.00 40.43 C ATOM 477 CE LYS A 31 3.201 2.440 17.987 1.00 63.53 C ATOM 478 NZ LYS A 31 3.047 2.843 19.398 1.00 11.20 N ATOM 0 H LYS A 31 1.512 4.255 13.946 1.00 42.23 H new ATOM 0 HA LYS A 31 3.270 4.971 16.032 1.00 71.33 H new ATOM 0 HB2 LYS A 31 3.420 2.721 13.996 1.00 31.32 H new ATOM 0 HB3 LYS A 31 4.248 2.773 15.539 1.00 31.32 H new ATOM 0 HG2 LYS A 31 1.242 2.652 15.133 1.00 62.42 H new ATOM 0 HG3 LYS A 31 2.271 1.320 15.622 1.00 62.42 H new ATOM 0 HD2 LYS A 31 1.823 3.889 17.204 1.00 40.43 H new ATOM 0 HD3 LYS A 31 1.099 2.333 17.559 1.00 40.43 H new ATOM 0 HE2 LYS A 31 3.361 1.363 17.934 1.00 63.53 H new ATOM 0 HE3 LYS A 31 4.089 2.915 17.570 1.00 63.53 H new ATOM 0 HZ1 LYS A 31 3.897 2.569 19.932 1.00 11.20 H new ATOM 0 HZ2 LYS A 31 2.921 3.874 19.453 1.00 11.20 H new ATOM 0 HZ3 LYS A 31 2.215 2.370 19.805 1.00 11.20 H new ATOM 492 N ASP A 32 4.286 5.335 12.960 1.00 23.54 N ATOM 493 CA ASP A 32 5.320 5.929 12.108 1.00 25.42 C ATOM 494 C ASP A 32 5.388 7.445 12.301 1.00 62.54 C ATOM 495 O ASP A 32 6.234 8.115 11.715 1.00 52.41 O ATOM 496 CB ASP A 32 5.082 5.606 10.629 1.00 23.22 C ATOM 497 CG ASP A 32 5.125 4.133 10.334 1.00 51.33 C ATOM 498 OD1 ASP A 32 6.227 3.584 10.123 1.00 43.20 O ATOM 499 OD2 ASP A 32 4.066 3.492 10.314 1.00 42.41 O ATOM 0 H ASP A 32 3.430 5.086 12.465 1.00 23.54 H new ATOM 0 HA ASP A 32 6.272 5.492 12.408 1.00 25.42 H new ATOM 0 HB2 ASP A 32 4.112 6.003 10.328 1.00 23.22 H new ATOM 0 HB3 ASP A 32 5.835 6.114 10.026 1.00 23.22 H new ATOM 504 N GLY A 33 4.478 7.972 13.108 1.00 33.51 N ATOM 505 CA GLY A 33 4.466 9.385 13.423 1.00 21.34 C ATOM 506 C GLY A 33 3.457 10.158 12.621 1.00 41.32 C ATOM 507 O GLY A 33 3.206 11.330 12.885 1.00 35.30 O ATOM 0 H GLY A 33 3.736 7.435 13.557 1.00 33.51 H new ATOM 0 HA2 GLY A 33 4.253 9.513 14.484 1.00 21.34 H new ATOM 0 HA3 GLY A 33 5.458 9.800 13.245 1.00 21.34 H new ATOM 511 N CYS A 34 2.886 9.521 11.652 1.00 13.25 N ATOM 512 CA CYS A 34 1.898 10.152 10.830 1.00 1.12 C ATOM 513 C CYS A 34 0.535 9.826 11.384 1.00 72.04 C ATOM 514 O CYS A 34 0.190 8.674 11.519 1.00 34.22 O ATOM 515 CB CYS A 34 2.036 9.665 9.397 1.00 3.03 C ATOM 516 SG CYS A 34 3.705 9.951 8.692 1.00 5.23 S ATOM 0 H CYS A 34 3.088 8.552 11.406 1.00 13.25 H new ATOM 0 HA CYS A 34 2.035 11.233 10.831 1.00 1.12 H new ATOM 0 HB2 CYS A 34 1.811 8.599 9.359 1.00 3.03 H new ATOM 0 HB3 CYS A 34 1.295 10.169 8.776 1.00 3.03 H new ATOM 521 N ARG A 35 -0.238 10.838 11.695 1.00 53.13 N ATOM 522 CA ARG A 35 -1.540 10.635 12.314 1.00 51.24 C ATOM 523 C ARG A 35 -2.629 10.192 11.338 1.00 13.33 C ATOM 524 O ARG A 35 -3.789 9.995 11.720 1.00 52.24 O ATOM 525 CB ARG A 35 -1.990 11.772 13.296 1.00 22.41 C ATOM 526 CG ARG A 35 -1.951 13.234 12.804 1.00 51.42 C ATOM 527 CD ARG A 35 -0.520 13.788 12.651 1.00 35.53 C ATOM 528 NE ARG A 35 0.288 13.654 13.883 1.00 41.21 N ATOM 529 CZ ARG A 35 1.517 14.193 14.064 1.00 72.02 C ATOM 530 NH1 ARG A 35 2.057 14.965 13.126 1.00 53.22 N ATOM 531 NH2 ARG A 35 2.189 13.967 15.190 1.00 31.43 N ATOM 0 H ARG A 35 0.006 11.815 11.532 1.00 53.13 H new ATOM 0 HA ARG A 35 -1.383 9.777 12.968 1.00 51.24 H new ATOM 0 HB2 ARG A 35 -3.012 11.555 13.607 1.00 22.41 H new ATOM 0 HB3 ARG A 35 -1.365 11.706 14.187 1.00 22.41 H new ATOM 0 HG2 ARG A 35 -2.464 13.301 11.844 1.00 51.42 H new ATOM 0 HG3 ARG A 35 -2.503 13.861 13.505 1.00 51.42 H new ATOM 0 HD2 ARG A 35 -0.019 13.265 11.836 1.00 35.53 H new ATOM 0 HD3 ARG A 35 -0.572 14.840 12.370 1.00 35.53 H new ATOM 0 HE ARG A 35 -0.110 13.116 14.653 1.00 41.21 H new ATOM 0 HH11 ARG A 35 1.545 15.154 12.264 1.00 53.22 H new ATOM 0 HH12 ARG A 35 2.983 15.368 13.268 1.00 53.22 H new ATOM 0 HH21 ARG A 35 1.779 13.386 15.921 1.00 31.43 H new ATOM 0 HH22 ARG A 35 3.114 14.375 15.322 1.00 31.43 H new ATOM 545 N VAL A 36 -2.249 10.017 10.098 1.00 73.42 N ATOM 546 CA VAL A 36 -3.108 9.431 9.100 1.00 32.25 C ATOM 547 C VAL A 36 -2.575 8.023 8.738 1.00 3.24 C ATOM 548 O VAL A 36 -1.601 7.879 7.987 1.00 52.54 O ATOM 549 CB VAL A 36 -3.275 10.350 7.824 1.00 30.25 C ATOM 550 CG1 VAL A 36 -1.938 10.716 7.190 1.00 34.01 C ATOM 551 CG2 VAL A 36 -4.196 9.703 6.788 1.00 11.14 C ATOM 0 H VAL A 36 -1.327 10.279 9.749 1.00 73.42 H new ATOM 0 HA VAL A 36 -4.110 9.337 9.518 1.00 32.25 H new ATOM 0 HB VAL A 36 -3.736 11.275 8.171 1.00 30.25 H new ATOM 0 HG11 VAL A 36 -2.109 11.347 6.318 1.00 34.01 H new ATOM 0 HG12 VAL A 36 -1.327 11.255 7.914 1.00 34.01 H new ATOM 0 HG13 VAL A 36 -1.420 9.807 6.884 1.00 34.01 H new ATOM 0 HG21 VAL A 36 -4.290 10.360 5.924 1.00 11.14 H new ATOM 0 HG22 VAL A 36 -3.776 8.748 6.474 1.00 11.14 H new ATOM 0 HG23 VAL A 36 -5.180 9.539 7.228 1.00 11.14 H new ATOM 561 N PRO A 37 -3.153 6.967 9.330 1.00 11.30 N ATOM 562 CA PRO A 37 -2.732 5.612 9.044 1.00 22.02 C ATOM 563 C PRO A 37 -3.332 5.139 7.722 1.00 23.41 C ATOM 564 O PRO A 37 -4.554 5.243 7.499 1.00 22.11 O ATOM 565 CB PRO A 37 -3.277 4.809 10.230 1.00 52.23 C ATOM 566 CG PRO A 37 -4.478 5.571 10.694 1.00 71.04 C ATOM 567 CD PRO A 37 -4.261 7.017 10.308 1.00 54.34 C ATOM 0 HA PRO A 37 -1.653 5.506 8.934 1.00 22.02 H new ATOM 0 HB2 PRO A 37 -3.544 3.795 9.931 1.00 52.23 H new ATOM 0 HB3 PRO A 37 -2.534 4.722 11.023 1.00 52.23 H new ATOM 0 HG2 PRO A 37 -5.385 5.180 10.232 1.00 71.04 H new ATOM 0 HG3 PRO A 37 -4.603 5.474 11.772 1.00 71.04 H new ATOM 0 HD2 PRO A 37 -5.160 7.452 9.870 1.00 54.34 H new ATOM 0 HD3 PRO A 37 -4.001 7.626 11.174 1.00 54.34 H new ATOM 575 N ALA A 38 -2.499 4.613 6.866 1.00 71.23 N ATOM 576 CA ALA A 38 -2.908 4.242 5.545 1.00 63.24 C ATOM 577 C ALA A 38 -1.868 3.364 4.890 1.00 13.42 C ATOM 578 O ALA A 38 -0.729 3.328 5.316 1.00 2.45 O ATOM 579 CB ALA A 38 -3.133 5.491 4.712 1.00 44.11 C ATOM 0 H ALA A 38 -1.516 4.430 7.068 1.00 71.23 H new ATOM 0 HA ALA A 38 -3.838 3.678 5.612 1.00 63.24 H new ATOM 0 HB1 ALA A 38 -3.444 5.207 3.707 1.00 44.11 H new ATOM 0 HB2 ALA A 38 -3.910 6.101 5.173 1.00 44.11 H new ATOM 0 HB3 ALA A 38 -2.207 6.063 4.657 1.00 44.11 H new ATOM 585 N VAL A 39 -2.255 2.647 3.883 1.00 13.30 N ATOM 586 CA VAL A 39 -1.309 1.843 3.149 1.00 51.01 C ATOM 587 C VAL A 39 -1.113 2.444 1.767 1.00 4.41 C ATOM 588 O VAL A 39 -2.091 2.662 1.035 1.00 23.55 O ATOM 589 CB VAL A 39 -1.744 0.338 3.072 1.00 50.11 C ATOM 590 CG1 VAL A 39 -3.104 0.167 2.430 1.00 70.32 C ATOM 591 CG2 VAL A 39 -0.706 -0.494 2.342 1.00 73.44 C ATOM 0 H VAL A 39 -3.216 2.597 3.545 1.00 13.30 H new ATOM 0 HA VAL A 39 -0.358 1.851 3.681 1.00 51.01 H new ATOM 0 HB VAL A 39 -1.819 -0.020 4.099 1.00 50.11 H new ATOM 0 HG11 VAL A 39 -3.361 -0.892 2.399 1.00 70.32 H new ATOM 0 HG12 VAL A 39 -3.852 0.705 3.012 1.00 70.32 H new ATOM 0 HG13 VAL A 39 -3.080 0.564 1.415 1.00 70.32 H new ATOM 0 HG21 VAL A 39 -1.034 -1.533 2.304 1.00 73.44 H new ATOM 0 HG22 VAL A 39 -0.583 -0.115 1.328 1.00 73.44 H new ATOM 0 HG23 VAL A 39 0.246 -0.433 2.870 1.00 73.44 H new ATOM 601 N VAL A 40 0.126 2.769 1.420 1.00 11.22 N ATOM 602 CA VAL A 40 0.373 3.345 0.143 1.00 22.43 C ATOM 603 C VAL A 40 0.410 2.253 -0.894 1.00 34.55 C ATOM 604 O VAL A 40 1.126 1.244 -0.750 1.00 73.31 O ATOM 605 CB VAL A 40 1.697 4.207 0.056 1.00 73.42 C ATOM 606 CG1 VAL A 40 1.813 5.243 1.143 1.00 4.31 C ATOM 607 CG2 VAL A 40 2.960 3.388 -0.072 1.00 35.23 C ATOM 0 H VAL A 40 0.950 2.639 2.007 1.00 11.22 H new ATOM 0 HA VAL A 40 -0.445 4.041 -0.041 1.00 22.43 H new ATOM 0 HB VAL A 40 1.593 4.749 -0.884 1.00 73.42 H new ATOM 0 HG11 VAL A 40 2.744 5.796 1.021 1.00 4.31 H new ATOM 0 HG12 VAL A 40 0.971 5.932 1.080 1.00 4.31 H new ATOM 0 HG13 VAL A 40 1.808 4.752 2.116 1.00 4.31 H new ATOM 0 HG21 VAL A 40 3.821 4.054 -0.126 1.00 35.23 H new ATOM 0 HG22 VAL A 40 3.060 2.735 0.795 1.00 35.23 H new ATOM 0 HG23 VAL A 40 2.911 2.784 -0.978 1.00 35.23 H new ATOM 617 N PHE A 41 -0.373 2.404 -1.878 1.00 13.25 N ATOM 618 CA PHE A 41 -0.329 1.534 -2.976 1.00 25.05 C ATOM 619 C PHE A 41 0.477 2.148 -4.063 1.00 50.04 C ATOM 620 O PHE A 41 0.080 3.146 -4.647 1.00 41.34 O ATOM 621 CB PHE A 41 -1.724 1.136 -3.478 1.00 64.42 C ATOM 622 CG PHE A 41 -2.457 0.141 -2.610 1.00 3.31 C ATOM 623 CD1 PHE A 41 -1.780 -0.917 -2.008 1.00 42.10 C ATOM 624 CD2 PHE A 41 -3.822 0.230 -2.435 1.00 63.41 C ATOM 625 CE1 PHE A 41 -2.448 -1.852 -1.259 1.00 14.03 C ATOM 626 CE2 PHE A 41 -4.496 -0.704 -1.674 1.00 42.41 C ATOM 627 CZ PHE A 41 -3.803 -1.749 -1.089 1.00 53.24 C ATOM 0 H PHE A 41 -1.072 3.143 -1.948 1.00 13.25 H new ATOM 0 HA PHE A 41 0.146 0.609 -2.648 1.00 25.05 H new ATOM 0 HB2 PHE A 41 -2.332 2.036 -3.565 1.00 64.42 H new ATOM 0 HB3 PHE A 41 -1.627 0.718 -4.480 1.00 64.42 H new ATOM 0 HD1 PHE A 41 -0.711 -1.003 -2.133 1.00 42.10 H new ATOM 0 HD2 PHE A 41 -4.369 1.038 -2.898 1.00 63.41 H new ATOM 0 HE1 PHE A 41 -1.906 -2.668 -0.804 1.00 14.03 H new ATOM 0 HE2 PHE A 41 -5.564 -0.619 -1.535 1.00 42.41 H new ATOM 0 HZ PHE A 41 -4.331 -2.483 -0.498 1.00 53.24 H new ATOM 637 N THR A 42 1.634 1.604 -4.284 1.00 50.24 N ATOM 638 CA THR A 42 2.456 2.025 -5.369 1.00 43.22 C ATOM 639 C THR A 42 1.969 1.317 -6.607 1.00 61.23 C ATOM 640 O THR A 42 2.197 0.115 -6.764 1.00 5.23 O ATOM 641 CB THR A 42 3.935 1.681 -5.109 1.00 5.21 C ATOM 642 OG1 THR A 42 4.386 2.381 -3.932 1.00 54.12 O ATOM 643 CG2 THR A 42 4.812 2.035 -6.312 1.00 61.21 C ATOM 0 H THR A 42 2.032 0.856 -3.716 1.00 50.24 H new ATOM 0 HA THR A 42 2.390 3.106 -5.488 1.00 43.22 H new ATOM 0 HB THR A 42 4.020 0.606 -4.951 1.00 5.21 H new ATOM 0 HG1 THR A 42 5.326 2.164 -3.762 1.00 54.12 H new ATOM 0 HG21 THR A 42 5.849 1.779 -6.094 1.00 61.21 H new ATOM 0 HG22 THR A 42 4.476 1.475 -7.185 1.00 61.21 H new ATOM 0 HG23 THR A 42 4.737 3.103 -6.515 1.00 61.21 H new ATOM 651 N THR A 43 1.262 2.025 -7.445 1.00 21.43 N ATOM 652 CA THR A 43 0.712 1.434 -8.621 1.00 11.32 C ATOM 653 C THR A 43 1.811 1.086 -9.628 1.00 2.21 C ATOM 654 O THR A 43 2.960 1.520 -9.474 1.00 5.11 O ATOM 655 CB THR A 43 -0.358 2.343 -9.243 1.00 61.52 C ATOM 656 OG1 THR A 43 0.198 3.639 -9.538 1.00 31.33 O ATOM 657 CG2 THR A 43 -1.526 2.509 -8.278 1.00 3.14 C ATOM 0 H THR A 43 1.056 3.017 -7.329 1.00 21.43 H new ATOM 0 HA THR A 43 0.225 0.502 -8.335 1.00 11.32 H new ATOM 0 HB THR A 43 -0.708 1.882 -10.166 1.00 61.52 H new ATOM 0 HG1 THR A 43 0.379 4.116 -8.701 1.00 31.33 H new ATOM 0 HG21 THR A 43 -2.280 3.155 -8.727 1.00 3.14 H new ATOM 0 HG22 THR A 43 -1.964 1.534 -8.065 1.00 3.14 H new ATOM 0 HG23 THR A 43 -1.170 2.957 -7.350 1.00 3.14 H new ATOM 665 N LEU A 44 1.469 0.303 -10.635 1.00 1.33 N ATOM 666 CA LEU A 44 2.395 -0.107 -11.665 1.00 11.44 C ATOM 667 C LEU A 44 2.953 1.102 -12.398 1.00 31.42 C ATOM 668 O LEU A 44 4.101 1.095 -12.862 1.00 23.21 O ATOM 669 CB LEU A 44 1.681 -1.027 -12.643 1.00 30.42 C ATOM 670 CG LEU A 44 1.120 -2.332 -12.068 1.00 12.24 C ATOM 671 CD1 LEU A 44 0.374 -3.100 -13.135 1.00 35.54 C ATOM 672 CD2 LEU A 44 2.231 -3.192 -11.477 1.00 51.54 C ATOM 0 H LEU A 44 0.527 -0.069 -10.758 1.00 1.33 H new ATOM 0 HA LEU A 44 3.227 -0.638 -11.203 1.00 11.44 H new ATOM 0 HB2 LEU A 44 0.859 -0.472 -13.095 1.00 30.42 H new ATOM 0 HB3 LEU A 44 2.376 -1.278 -13.445 1.00 30.42 H new ATOM 0 HG LEU A 44 0.426 -2.077 -11.267 1.00 12.24 H new ATOM 0 HD11 LEU A 44 -0.018 -4.024 -12.711 1.00 35.54 H new ATOM 0 HD12 LEU A 44 -0.451 -2.494 -13.510 1.00 35.54 H new ATOM 0 HD13 LEU A 44 1.052 -3.336 -13.955 1.00 35.54 H new ATOM 0 HD21 LEU A 44 1.805 -4.112 -11.076 1.00 51.54 H new ATOM 0 HD22 LEU A 44 2.955 -3.436 -12.255 1.00 51.54 H new ATOM 0 HD23 LEU A 44 2.729 -2.644 -10.677 1.00 51.54 H new ATOM 684 N ARG A 45 2.137 2.144 -12.476 1.00 61.12 N ATOM 685 CA ARG A 45 2.518 3.385 -13.111 1.00 44.23 C ATOM 686 C ARG A 45 3.561 4.122 -12.250 1.00 75.33 C ATOM 687 O ARG A 45 4.276 5.004 -12.730 1.00 31.44 O ATOM 688 CB ARG A 45 1.271 4.261 -13.338 1.00 74.15 C ATOM 689 CG ARG A 45 1.514 5.517 -14.162 1.00 74.00 C ATOM 690 CD ARG A 45 1.994 5.169 -15.566 1.00 63.33 C ATOM 691 NE ARG A 45 2.239 6.360 -16.385 1.00 71.12 N ATOM 692 CZ ARG A 45 2.745 6.334 -17.630 1.00 34.14 C ATOM 693 NH1 ARG A 45 3.057 5.170 -18.207 1.00 50.14 N ATOM 694 NH2 ARG A 45 2.931 7.465 -18.296 1.00 62.00 N ATOM 0 H ARG A 45 1.190 2.146 -12.097 1.00 61.12 H new ATOM 0 HA ARG A 45 2.969 3.171 -14.080 1.00 44.23 H new ATOM 0 HB2 ARG A 45 0.508 3.661 -13.833 1.00 74.15 H new ATOM 0 HB3 ARG A 45 0.868 4.552 -12.368 1.00 74.15 H new ATOM 0 HG2 ARG A 45 0.594 6.099 -14.223 1.00 74.00 H new ATOM 0 HG3 ARG A 45 2.255 6.143 -13.666 1.00 74.00 H new ATOM 0 HD2 ARG A 45 2.911 4.583 -15.499 1.00 63.33 H new ATOM 0 HD3 ARG A 45 1.250 4.541 -16.056 1.00 63.33 H new ATOM 0 HE ARG A 45 2.010 7.269 -15.983 1.00 71.12 H new ATOM 0 HH11 ARG A 45 2.911 4.296 -17.703 1.00 50.14 H new ATOM 0 HH12 ARG A 45 3.441 5.156 -19.152 1.00 50.14 H new ATOM 0 HH21 ARG A 45 2.690 8.357 -17.864 1.00 62.00 H new ATOM 0 HH22 ARG A 45 3.315 7.443 -19.241 1.00 62.00 H new ATOM 708 N GLY A 46 3.646 3.743 -10.984 1.00 41.20 N ATOM 709 CA GLY A 46 4.617 4.335 -10.098 1.00 50.45 C ATOM 710 C GLY A 46 4.033 5.389 -9.197 1.00 11.15 C ATOM 711 O GLY A 46 4.764 6.185 -8.618 1.00 75.21 O ATOM 0 H GLY A 46 3.054 3.031 -10.555 1.00 41.20 H new ATOM 0 HA2 GLY A 46 5.066 3.552 -9.487 1.00 50.45 H new ATOM 0 HA3 GLY A 46 5.418 4.776 -10.691 1.00 50.45 H new ATOM 715 N ARG A 47 2.738 5.408 -9.074 1.00 0.32 N ATOM 716 CA ARG A 47 2.085 6.394 -8.246 1.00 64.11 C ATOM 717 C ARG A 47 1.716 5.822 -6.903 1.00 42.14 C ATOM 718 O ARG A 47 1.069 4.786 -6.829 1.00 73.41 O ATOM 719 CB ARG A 47 0.845 6.960 -8.940 1.00 5.51 C ATOM 720 CG ARG A 47 1.161 7.806 -10.160 1.00 51.32 C ATOM 721 CD ARG A 47 -0.095 8.354 -10.834 1.00 3.31 C ATOM 722 NE ARG A 47 -0.967 7.288 -11.359 1.00 4.25 N ATOM 723 CZ ARG A 47 -1.539 7.289 -12.578 1.00 34.35 C ATOM 724 NH1 ARG A 47 -1.328 8.296 -13.429 1.00 3.34 N ATOM 725 NH2 ARG A 47 -2.318 6.284 -12.938 1.00 61.52 N ATOM 0 H ARG A 47 2.107 4.753 -9.535 1.00 0.32 H new ATOM 0 HA ARG A 47 2.793 7.207 -8.087 1.00 64.11 H new ATOM 0 HB2 ARG A 47 0.198 6.135 -9.239 1.00 5.51 H new ATOM 0 HB3 ARG A 47 0.284 7.563 -8.226 1.00 5.51 H new ATOM 0 HG2 ARG A 47 1.803 8.636 -9.866 1.00 51.32 H new ATOM 0 HG3 ARG A 47 1.723 7.208 -10.877 1.00 51.32 H new ATOM 0 HD2 ARG A 47 -0.654 8.956 -10.118 1.00 3.31 H new ATOM 0 HD3 ARG A 47 0.194 9.016 -11.650 1.00 3.31 H new ATOM 0 HE ARG A 47 -1.151 6.489 -10.753 1.00 4.25 H new ATOM 0 HH11 ARG A 47 -0.728 9.075 -13.158 1.00 3.34 H new ATOM 0 HH12 ARG A 47 -1.767 8.286 -14.350 1.00 3.34 H new ATOM 0 HH21 ARG A 47 -2.484 5.511 -12.293 1.00 61.52 H new ATOM 0 HH22 ARG A 47 -2.753 6.281 -13.861 1.00 61.52 H new ATOM 739 N GLN A 48 2.147 6.478 -5.849 1.00 32.13 N ATOM 740 CA GLN A 48 1.776 6.080 -4.512 1.00 40.33 C ATOM 741 C GLN A 48 0.455 6.717 -4.155 1.00 32.40 C ATOM 742 O GLN A 48 0.283 7.935 -4.290 1.00 10.41 O ATOM 743 CB GLN A 48 2.844 6.447 -3.451 1.00 0.01 C ATOM 744 CG GLN A 48 4.166 5.674 -3.528 1.00 4.41 C ATOM 745 CD GLN A 48 5.007 5.960 -4.760 1.00 13.52 C ATOM 746 OE1 GLN A 48 4.986 7.057 -5.313 1.00 1.23 O ATOM 747 NE2 GLN A 48 5.748 4.981 -5.195 1.00 55.30 N ATOM 0 H GLN A 48 2.758 7.294 -5.894 1.00 32.13 H new ATOM 0 HA GLN A 48 1.693 4.993 -4.506 1.00 40.33 H new ATOM 0 HB2 GLN A 48 3.063 7.511 -3.539 1.00 0.01 H new ATOM 0 HB3 GLN A 48 2.413 6.291 -2.462 1.00 0.01 H new ATOM 0 HG2 GLN A 48 4.757 5.906 -2.642 1.00 4.41 H new ATOM 0 HG3 GLN A 48 3.948 4.607 -3.496 1.00 4.41 H new ATOM 0 HE21 GLN A 48 5.742 4.083 -4.712 1.00 55.30 H new ATOM 0 HE22 GLN A 48 6.335 5.113 -6.019 1.00 55.30 H new ATOM 756 N LEU A 49 -0.470 5.910 -3.734 1.00 22.24 N ATOM 757 CA LEU A 49 -1.787 6.377 -3.370 1.00 65.11 C ATOM 758 C LEU A 49 -2.304 5.507 -2.265 1.00 33.32 C ATOM 759 O LEU A 49 -2.232 4.290 -2.363 1.00 11.33 O ATOM 760 CB LEU A 49 -2.724 6.286 -4.579 1.00 74.43 C ATOM 761 CG LEU A 49 -4.159 6.795 -4.366 1.00 43.25 C ATOM 762 CD1 LEU A 49 -4.162 8.262 -3.946 1.00 42.30 C ATOM 763 CD2 LEU A 49 -4.975 6.609 -5.626 1.00 32.13 C ATOM 0 H LEU A 49 -0.340 4.904 -3.630 1.00 22.24 H new ATOM 0 HA LEU A 49 -1.739 7.416 -3.043 1.00 65.11 H new ATOM 0 HB2 LEU A 49 -2.279 6.848 -5.400 1.00 74.43 H new ATOM 0 HB3 LEU A 49 -2.774 5.244 -4.896 1.00 74.43 H new ATOM 0 HG LEU A 49 -4.610 6.211 -3.564 1.00 43.25 H new ATOM 0 HD11 LEU A 49 -5.189 8.597 -3.802 1.00 42.30 H new ATOM 0 HD12 LEU A 49 -3.609 8.375 -3.013 1.00 42.30 H new ATOM 0 HD13 LEU A 49 -3.690 8.864 -4.722 1.00 42.30 H new ATOM 0 HD21 LEU A 49 -5.989 6.974 -5.460 1.00 32.13 H new ATOM 0 HD22 LEU A 49 -4.517 7.168 -6.442 1.00 32.13 H new ATOM 0 HD23 LEU A 49 -5.008 5.551 -5.885 1.00 32.13 H new ATOM 775 N CYS A 50 -2.801 6.090 -1.215 1.00 73.32 N ATOM 776 CA CYS A 50 -3.261 5.289 -0.123 1.00 33.15 C ATOM 777 C CYS A 50 -4.689 4.820 -0.238 1.00 62.23 C ATOM 778 O CYS A 50 -5.525 5.434 -0.917 1.00 11.22 O ATOM 779 CB CYS A 50 -3.028 5.965 1.185 1.00 10.51 C ATOM 780 SG CYS A 50 -1.309 5.943 1.748 1.00 21.33 S ATOM 0 H CYS A 50 -2.897 7.098 -1.092 1.00 73.32 H new ATOM 0 HA CYS A 50 -2.656 4.384 -0.172 1.00 33.15 H new ATOM 0 HB2 CYS A 50 -3.358 7.001 1.108 1.00 10.51 H new ATOM 0 HB3 CYS A 50 -3.651 5.488 1.942 1.00 10.51 H new ATOM 785 N ALA A 51 -4.952 3.723 0.436 1.00 63.43 N ATOM 786 CA ALA A 51 -6.257 3.126 0.527 1.00 4.40 C ATOM 787 C ALA A 51 -6.556 2.844 1.990 1.00 53.02 C ATOM 788 O ALA A 51 -5.617 2.833 2.800 1.00 24.11 O ATOM 789 CB ALA A 51 -6.296 1.861 -0.304 1.00 40.24 C ATOM 0 H ALA A 51 -4.237 3.209 0.951 1.00 63.43 H new ATOM 0 HA ALA A 51 -7.019 3.800 0.137 1.00 4.40 H new ATOM 0 HB1 ALA A 51 -7.286 1.410 -0.234 1.00 40.24 H new ATOM 0 HB2 ALA A 51 -6.080 2.103 -1.345 1.00 40.24 H new ATOM 0 HB3 ALA A 51 -5.550 1.158 0.067 1.00 40.24 H new ATOM 795 N PRO A 52 -7.850 2.622 2.373 1.00 62.14 N ATOM 796 CA PRO A 52 -8.212 2.398 3.783 1.00 30.31 C ATOM 797 C PRO A 52 -7.672 1.044 4.302 1.00 71.34 C ATOM 798 O PRO A 52 -8.198 -0.007 3.972 1.00 11.30 O ATOM 799 CB PRO A 52 -9.746 2.408 3.758 1.00 14.01 C ATOM 800 CG PRO A 52 -10.104 1.977 2.370 1.00 43.40 C ATOM 801 CD PRO A 52 -9.046 2.539 1.477 1.00 31.43 C ATOM 0 HA PRO A 52 -7.788 3.148 4.451 1.00 30.31 H new ATOM 0 HB2 PRO A 52 -10.159 1.728 4.503 1.00 14.01 H new ATOM 0 HB3 PRO A 52 -10.140 3.400 3.979 1.00 14.01 H new ATOM 0 HG2 PRO A 52 -10.140 0.890 2.296 1.00 43.40 H new ATOM 0 HG3 PRO A 52 -11.089 2.348 2.088 1.00 43.40 H new ATOM 0 HD2 PRO A 52 -8.861 1.895 0.617 1.00 31.43 H new ATOM 0 HD3 PRO A 52 -9.326 3.518 1.088 1.00 31.43 H new ATOM 809 N PRO A 53 -6.637 1.070 5.161 1.00 1.44 N ATOM 810 CA PRO A 53 -5.898 -0.144 5.576 1.00 42.15 C ATOM 811 C PRO A 53 -6.705 -1.109 6.440 1.00 35.21 C ATOM 812 O PRO A 53 -6.297 -2.247 6.649 1.00 61.24 O ATOM 813 CB PRO A 53 -4.719 0.423 6.374 1.00 44.51 C ATOM 814 CG PRO A 53 -5.218 1.720 6.898 1.00 60.25 C ATOM 815 CD PRO A 53 -6.098 2.282 5.819 1.00 13.21 C ATOM 0 HA PRO A 53 -5.620 -0.743 4.709 1.00 42.15 H new ATOM 0 HB2 PRO A 53 -4.428 -0.247 7.183 1.00 44.51 H new ATOM 0 HB3 PRO A 53 -3.841 0.561 5.743 1.00 44.51 H new ATOM 0 HG2 PRO A 53 -5.775 1.580 7.824 1.00 60.25 H new ATOM 0 HG3 PRO A 53 -4.392 2.396 7.122 1.00 60.25 H new ATOM 0 HD2 PRO A 53 -6.893 2.905 6.230 1.00 13.21 H new ATOM 0 HD3 PRO A 53 -5.535 2.903 5.122 1.00 13.21 H new ATOM 823 N ASP A 54 -7.834 -0.661 6.921 1.00 70.15 N ATOM 824 CA ASP A 54 -8.653 -1.472 7.810 1.00 51.21 C ATOM 825 C ASP A 54 -9.750 -2.196 7.026 1.00 2.14 C ATOM 826 O ASP A 54 -10.245 -3.245 7.443 1.00 64.45 O ATOM 827 CB ASP A 54 -9.278 -0.574 8.890 1.00 73.30 C ATOM 828 CG ASP A 54 -10.010 -1.346 9.972 1.00 72.21 C ATOM 829 OD1 ASP A 54 -9.362 -1.735 10.974 1.00 65.34 O ATOM 830 OD2 ASP A 54 -11.237 -1.552 9.860 1.00 73.02 O ATOM 0 H ASP A 54 -8.216 0.262 6.717 1.00 70.15 H new ATOM 0 HA ASP A 54 -8.022 -2.224 8.283 1.00 51.21 H new ATOM 0 HB2 ASP A 54 -8.493 0.026 9.351 1.00 73.30 H new ATOM 0 HB3 ASP A 54 -9.973 0.120 8.417 1.00 73.30 H new ATOM 835 N GLN A 55 -10.081 -1.661 5.868 1.00 34.05 N ATOM 836 CA GLN A 55 -11.190 -2.170 5.077 1.00 51.42 C ATOM 837 C GLN A 55 -10.871 -3.505 4.391 1.00 24.44 C ATOM 838 O GLN A 55 -9.766 -3.699 3.863 1.00 14.24 O ATOM 839 CB GLN A 55 -11.660 -1.121 4.078 1.00 15.41 C ATOM 840 CG GLN A 55 -12.223 0.129 4.745 1.00 71.22 C ATOM 841 CD GLN A 55 -13.473 -0.145 5.554 1.00 70.44 C ATOM 842 OE1 GLN A 55 -13.410 -0.457 6.749 1.00 61.25 O ATOM 843 NE2 GLN A 55 -14.610 -0.010 4.927 1.00 25.11 N ATOM 0 H GLN A 55 -9.595 -0.868 5.449 1.00 34.05 H new ATOM 0 HA GLN A 55 -12.007 -2.378 5.767 1.00 51.42 H new ATOM 0 HB2 GLN A 55 -10.825 -0.839 3.437 1.00 15.41 H new ATOM 0 HB3 GLN A 55 -12.424 -1.557 3.434 1.00 15.41 H new ATOM 0 HG2 GLN A 55 -11.463 0.561 5.396 1.00 71.22 H new ATOM 0 HG3 GLN A 55 -12.447 0.873 3.980 1.00 71.22 H new ATOM 0 HE21 GLN A 55 -14.621 0.249 3.940 1.00 25.11 H new ATOM 0 HE22 GLN A 55 -15.488 -0.163 5.424 1.00 25.11 H new ATOM 852 N PRO A 56 -11.856 -4.437 4.395 1.00 23.41 N ATOM 853 CA PRO A 56 -11.716 -5.803 3.838 1.00 0.22 C ATOM 854 C PRO A 56 -11.159 -5.868 2.407 1.00 34.43 C ATOM 855 O PRO A 56 -10.394 -6.780 2.079 1.00 14.02 O ATOM 856 CB PRO A 56 -13.149 -6.329 3.850 1.00 61.13 C ATOM 857 CG PRO A 56 -13.797 -5.618 4.972 1.00 73.11 C ATOM 858 CD PRO A 56 -13.205 -4.241 4.980 1.00 53.13 C ATOM 0 HA PRO A 56 -10.998 -6.376 4.424 1.00 0.22 H new ATOM 0 HB2 PRO A 56 -13.654 -6.124 2.906 1.00 61.13 H new ATOM 0 HB3 PRO A 56 -13.174 -7.409 3.997 1.00 61.13 H new ATOM 0 HG2 PRO A 56 -14.878 -5.578 4.837 1.00 73.11 H new ATOM 0 HG3 PRO A 56 -13.612 -6.128 5.917 1.00 73.11 H new ATOM 0 HD2 PRO A 56 -13.801 -3.545 4.389 1.00 53.13 H new ATOM 0 HD3 PRO A 56 -13.149 -3.835 5.990 1.00 53.13 H new ATOM 866 N TRP A 57 -11.529 -4.916 1.555 1.00 44.21 N ATOM 867 CA TRP A 57 -11.075 -4.965 0.168 1.00 64.42 C ATOM 868 C TRP A 57 -9.558 -4.721 0.084 1.00 20.21 C ATOM 869 O TRP A 57 -8.885 -5.227 -0.816 1.00 32.44 O ATOM 870 CB TRP A 57 -11.849 -3.968 -0.755 1.00 22.34 C ATOM 871 CG TRP A 57 -11.449 -2.510 -0.645 1.00 25.12 C ATOM 872 CD1 TRP A 57 -11.938 -1.551 0.205 1.00 34.43 C ATOM 873 CD2 TRP A 57 -10.466 -1.857 -1.457 1.00 43.11 C ATOM 874 NE1 TRP A 57 -11.300 -0.353 -0.036 1.00 61.13 N ATOM 875 CE2 TRP A 57 -10.396 -0.526 -1.047 1.00 60.23 C ATOM 876 CE3 TRP A 57 -9.633 -2.284 -2.487 1.00 30.03 C ATOM 877 CZ2 TRP A 57 -9.523 0.381 -1.633 1.00 32.43 C ATOM 878 CZ3 TRP A 57 -8.775 -1.383 -3.064 1.00 54.20 C ATOM 879 CH2 TRP A 57 -8.723 -0.067 -2.634 1.00 54.24 C ATOM 0 H TRP A 57 -12.125 -4.122 1.790 1.00 44.21 H new ATOM 0 HA TRP A 57 -11.292 -5.968 -0.200 1.00 64.42 H new ATOM 0 HB2 TRP A 57 -11.715 -4.284 -1.790 1.00 22.34 H new ATOM 0 HB3 TRP A 57 -12.913 -4.050 -0.532 1.00 22.34 H new ATOM 0 HD1 TRP A 57 -12.705 -1.710 0.949 1.00 34.43 H new ATOM 0 HE1 TRP A 57 -11.474 0.521 0.460 1.00 61.13 H new ATOM 0 HE3 TRP A 57 -9.662 -3.309 -2.827 1.00 30.03 H new ATOM 0 HZ2 TRP A 57 -9.482 1.409 -1.303 1.00 32.43 H new ATOM 0 HZ3 TRP A 57 -8.129 -1.705 -3.867 1.00 54.20 H new ATOM 0 HH2 TRP A 57 -8.032 0.616 -3.105 1.00 54.24 H new ATOM 890 N VAL A 58 -9.032 -3.979 1.048 1.00 54.31 N ATOM 891 CA VAL A 58 -7.627 -3.623 1.062 1.00 11.32 C ATOM 892 C VAL A 58 -6.760 -4.764 1.585 1.00 65.23 C ATOM 893 O VAL A 58 -5.709 -5.050 1.024 1.00 44.41 O ATOM 894 CB VAL A 58 -7.364 -2.309 1.865 1.00 12.23 C ATOM 895 CG1 VAL A 58 -5.888 -2.028 1.997 1.00 32.42 C ATOM 896 CG2 VAL A 58 -8.021 -1.139 1.171 1.00 32.25 C ATOM 0 H VAL A 58 -9.566 -3.611 1.836 1.00 54.31 H new ATOM 0 HA VAL A 58 -7.343 -3.437 0.026 1.00 11.32 H new ATOM 0 HB VAL A 58 -7.786 -2.444 2.861 1.00 12.23 H new ATOM 0 HG11 VAL A 58 -5.742 -1.107 2.561 1.00 32.42 H new ATOM 0 HG12 VAL A 58 -5.406 -2.854 2.520 1.00 32.42 H new ATOM 0 HG13 VAL A 58 -5.448 -1.920 1.006 1.00 32.42 H new ATOM 0 HG21 VAL A 58 -7.833 -0.227 1.738 1.00 32.25 H new ATOM 0 HG22 VAL A 58 -7.610 -1.034 0.167 1.00 32.25 H new ATOM 0 HG23 VAL A 58 -9.095 -1.311 1.107 1.00 32.25 H new ATOM 906 N GLU A 59 -7.209 -5.441 2.627 1.00 12.23 N ATOM 907 CA GLU A 59 -6.407 -6.516 3.207 1.00 4.52 C ATOM 908 C GLU A 59 -6.137 -7.638 2.201 1.00 64.21 C ATOM 909 O GLU A 59 -5.045 -8.173 2.153 1.00 13.21 O ATOM 910 CB GLU A 59 -7.024 -7.075 4.491 1.00 25.34 C ATOM 911 CG GLU A 59 -8.407 -7.664 4.319 1.00 55.23 C ATOM 912 CD GLU A 59 -8.927 -8.255 5.586 1.00 30.21 C ATOM 913 OE1 GLU A 59 -9.390 -7.496 6.460 1.00 53.12 O ATOM 914 OE2 GLU A 59 -8.877 -9.484 5.743 1.00 73.03 O ATOM 0 H GLU A 59 -8.105 -5.275 3.085 1.00 12.23 H new ATOM 0 HA GLU A 59 -5.449 -6.068 3.472 1.00 4.52 H new ATOM 0 HB2 GLU A 59 -6.363 -7.844 4.892 1.00 25.34 H new ATOM 0 HB3 GLU A 59 -7.072 -6.278 5.233 1.00 25.34 H new ATOM 0 HG2 GLU A 59 -9.091 -6.888 3.974 1.00 55.23 H new ATOM 0 HG3 GLU A 59 -8.380 -8.432 3.546 1.00 55.23 H new ATOM 921 N ARG A 60 -7.124 -7.947 1.365 1.00 21.24 N ATOM 922 CA ARG A 60 -6.999 -9.040 0.398 1.00 44.15 C ATOM 923 C ARG A 60 -5.877 -8.785 -0.599 1.00 1.34 C ATOM 924 O ARG A 60 -5.074 -9.677 -0.898 1.00 44.23 O ATOM 925 CB ARG A 60 -8.317 -9.270 -0.335 1.00 32.20 C ATOM 926 CG ARG A 60 -9.475 -9.605 0.582 1.00 24.23 C ATOM 927 CD ARG A 60 -9.191 -10.848 1.401 1.00 23.14 C ATOM 928 NE ARG A 60 -10.280 -11.143 2.315 1.00 72.02 N ATOM 929 CZ ARG A 60 -10.328 -12.189 3.142 1.00 33.41 C ATOM 930 NH1 ARG A 60 -9.338 -13.084 3.164 1.00 71.41 N ATOM 931 NH2 ARG A 60 -11.364 -12.329 3.946 1.00 12.40 N ATOM 0 H ARG A 60 -8.019 -7.459 1.335 1.00 21.24 H new ATOM 0 HA ARG A 60 -6.748 -9.940 0.959 1.00 44.15 H new ATOM 0 HB2 ARG A 60 -8.565 -8.376 -0.907 1.00 32.20 H new ATOM 0 HB3 ARG A 60 -8.187 -10.081 -1.052 1.00 32.20 H new ATOM 0 HG2 ARG A 60 -9.668 -8.765 1.249 1.00 24.23 H new ATOM 0 HG3 ARG A 60 -10.378 -9.756 -0.010 1.00 24.23 H new ATOM 0 HD2 ARG A 60 -9.034 -11.696 0.735 1.00 23.14 H new ATOM 0 HD3 ARG A 60 -8.268 -10.711 1.965 1.00 23.14 H new ATOM 0 HE ARG A 60 -11.071 -10.499 2.326 1.00 72.02 H new ATOM 0 HH11 ARG A 60 -8.535 -12.972 2.545 1.00 71.41 H new ATOM 0 HH12 ARG A 60 -9.384 -13.880 3.800 1.00 71.41 H new ATOM 0 HH21 ARG A 60 -12.118 -11.642 3.931 1.00 12.40 H new ATOM 0 HH22 ARG A 60 -11.412 -13.125 4.583 1.00 12.40 H new ATOM 945 N ILE A 61 -5.809 -7.581 -1.087 1.00 1.45 N ATOM 946 CA ILE A 61 -4.783 -7.200 -2.039 1.00 41.51 C ATOM 947 C ILE A 61 -3.419 -7.041 -1.371 1.00 63.14 C ATOM 948 O ILE A 61 -2.380 -7.329 -1.985 1.00 11.45 O ATOM 949 CB ILE A 61 -5.196 -5.968 -2.859 1.00 70.22 C ATOM 950 CG1 ILE A 61 -5.757 -4.887 -1.926 1.00 5.33 C ATOM 951 CG2 ILE A 61 -6.209 -6.385 -3.927 1.00 60.31 C ATOM 952 CD1 ILE A 61 -6.218 -3.633 -2.597 1.00 31.25 C ATOM 0 H ILE A 61 -6.456 -6.831 -0.843 1.00 1.45 H new ATOM 0 HA ILE A 61 -4.678 -8.018 -2.751 1.00 41.51 H new ATOM 0 HB ILE A 61 -4.329 -5.545 -3.366 1.00 70.22 H new ATOM 0 HG12 ILE A 61 -6.594 -5.310 -1.371 1.00 5.33 H new ATOM 0 HG13 ILE A 61 -4.990 -4.627 -1.197 1.00 5.33 H new ATOM 0 HG21 ILE A 61 -6.503 -5.512 -4.510 1.00 60.31 H new ATOM 0 HG22 ILE A 61 -5.758 -7.127 -4.586 1.00 60.31 H new ATOM 0 HG23 ILE A 61 -7.088 -6.814 -3.447 1.00 60.31 H new ATOM 0 HD11 ILE A 61 -6.595 -2.937 -1.848 1.00 31.25 H new ATOM 0 HD12 ILE A 61 -5.383 -3.177 -3.128 1.00 31.25 H new ATOM 0 HD13 ILE A 61 -7.012 -3.870 -3.305 1.00 31.25 H new ATOM 964 N ILE A 62 -3.427 -6.605 -0.117 1.00 2.05 N ATOM 965 CA ILE A 62 -2.215 -6.566 0.695 1.00 23.51 C ATOM 966 C ILE A 62 -1.648 -7.987 0.847 1.00 14.51 C ATOM 967 O ILE A 62 -0.472 -8.227 0.572 1.00 40.14 O ATOM 968 CB ILE A 62 -2.481 -5.959 2.113 1.00 23.11 C ATOM 969 CG1 ILE A 62 -2.877 -4.483 2.025 1.00 22.33 C ATOM 970 CG2 ILE A 62 -1.284 -6.138 3.029 1.00 74.12 C ATOM 971 CD1 ILE A 62 -3.125 -3.834 3.377 1.00 12.13 C ATOM 0 H ILE A 62 -4.263 -6.272 0.362 1.00 2.05 H new ATOM 0 HA ILE A 62 -1.496 -5.925 0.185 1.00 23.51 H new ATOM 0 HB ILE A 62 -3.319 -6.508 2.544 1.00 23.11 H new ATOM 0 HG12 ILE A 62 -2.089 -3.935 1.508 1.00 22.33 H new ATOM 0 HG13 ILE A 62 -3.778 -4.394 1.418 1.00 22.33 H new ATOM 0 HG21 ILE A 62 -1.504 -5.705 4.005 1.00 74.12 H new ATOM 0 HG22 ILE A 62 -1.069 -7.200 3.144 1.00 74.12 H new ATOM 0 HG23 ILE A 62 -0.417 -5.637 2.597 1.00 74.12 H new ATOM 0 HD11 ILE A 62 -3.401 -2.789 3.234 1.00 12.13 H new ATOM 0 HD12 ILE A 62 -3.934 -4.356 3.888 1.00 12.13 H new ATOM 0 HD13 ILE A 62 -2.218 -3.891 3.980 1.00 12.13 H new ATOM 983 N GLN A 63 -2.505 -8.926 1.257 1.00 54.34 N ATOM 984 CA GLN A 63 -2.109 -10.326 1.458 1.00 15.43 C ATOM 985 C GLN A 63 -1.580 -10.925 0.178 1.00 31.05 C ATOM 986 O GLN A 63 -0.622 -11.705 0.199 1.00 53.01 O ATOM 987 CB GLN A 63 -3.275 -11.162 1.973 1.00 31.34 C ATOM 988 CG GLN A 63 -3.846 -10.685 3.289 1.00 53.21 C ATOM 989 CD GLN A 63 -2.831 -10.686 4.413 1.00 3.02 C ATOM 990 OE1 GLN A 63 -2.133 -9.702 4.631 1.00 42.45 O ATOM 991 NE2 GLN A 63 -2.749 -11.772 5.137 1.00 11.13 N ATOM 0 H GLN A 63 -3.488 -8.741 1.458 1.00 54.34 H new ATOM 0 HA GLN A 63 -1.317 -10.335 2.207 1.00 15.43 H new ATOM 0 HB2 GLN A 63 -4.067 -11.161 1.224 1.00 31.34 H new ATOM 0 HB3 GLN A 63 -2.945 -12.195 2.086 1.00 31.34 H new ATOM 0 HG2 GLN A 63 -4.239 -9.676 3.163 1.00 53.21 H new ATOM 0 HG3 GLN A 63 -4.686 -11.322 3.566 1.00 53.21 H new ATOM 0 HE21 GLN A 63 -3.346 -12.572 4.926 1.00 11.13 H new ATOM 0 HE22 GLN A 63 -2.088 -11.819 5.912 1.00 11.13 H new ATOM 1000 N ARG A 64 -2.202 -10.555 -0.935 1.00 11.32 N ATOM 1001 CA ARG A 64 -1.775 -11.004 -2.251 1.00 14.52 C ATOM 1002 C ARG A 64 -0.316 -10.612 -2.506 1.00 21.10 C ATOM 1003 O ARG A 64 0.494 -11.434 -2.947 1.00 52.13 O ATOM 1004 CB ARG A 64 -2.662 -10.416 -3.346 1.00 72.14 C ATOM 1005 CG ARG A 64 -2.265 -10.879 -4.728 1.00 14.34 C ATOM 1006 CD ARG A 64 -3.093 -10.236 -5.812 1.00 34.11 C ATOM 1007 NE ARG A 64 -2.705 -10.723 -7.139 1.00 63.51 N ATOM 1008 CZ ARG A 64 -2.381 -9.955 -8.189 1.00 13.22 C ATOM 1009 NH1 ARG A 64 -2.273 -8.627 -8.056 1.00 53.23 N ATOM 1010 NH2 ARG A 64 -2.125 -10.523 -9.366 1.00 32.03 N ATOM 0 H ARG A 64 -3.014 -9.937 -0.949 1.00 11.32 H new ATOM 0 HA ARG A 64 -1.864 -12.090 -2.275 1.00 14.52 H new ATOM 0 HB2 ARG A 64 -3.699 -10.695 -3.157 1.00 72.14 H new ATOM 0 HB3 ARG A 64 -2.612 -9.328 -3.303 1.00 72.14 H new ATOM 0 HG2 ARG A 64 -1.212 -10.651 -4.896 1.00 14.34 H new ATOM 0 HG3 ARG A 64 -2.370 -11.962 -4.789 1.00 14.34 H new ATOM 0 HD2 ARG A 64 -4.148 -10.447 -5.639 1.00 34.11 H new ATOM 0 HD3 ARG A 64 -2.973 -9.153 -5.770 1.00 34.11 H new ATOM 0 HE ARG A 64 -2.679 -11.734 -7.275 1.00 63.51 H new ATOM 0 HH11 ARG A 64 -2.438 -8.190 -7.149 1.00 53.23 H new ATOM 0 HH12 ARG A 64 -2.026 -8.052 -8.862 1.00 53.23 H new ATOM 0 HH21 ARG A 64 -2.176 -11.537 -9.465 1.00 32.03 H new ATOM 0 HH22 ARG A 64 -1.878 -9.944 -10.169 1.00 32.03 H new ATOM 1024 N LEU A 65 0.018 -9.361 -2.223 1.00 54.42 N ATOM 1025 CA LEU A 65 1.377 -8.892 -2.394 1.00 0.32 C ATOM 1026 C LEU A 65 2.298 -9.496 -1.338 1.00 75.45 C ATOM 1027 O LEU A 65 3.482 -9.730 -1.590 1.00 54.04 O ATOM 1028 CB LEU A 65 1.440 -7.360 -2.384 1.00 73.15 C ATOM 1029 CG LEU A 65 0.695 -6.642 -3.521 1.00 25.14 C ATOM 1030 CD1 LEU A 65 0.848 -5.142 -3.399 1.00 52.33 C ATOM 1031 CD2 LEU A 65 1.186 -7.111 -4.877 1.00 43.15 C ATOM 0 H LEU A 65 -0.634 -8.658 -1.875 1.00 54.42 H new ATOM 0 HA LEU A 65 1.728 -9.226 -3.370 1.00 0.32 H new ATOM 0 HB2 LEU A 65 1.038 -7.007 -1.434 1.00 73.15 H new ATOM 0 HB3 LEU A 65 2.487 -7.060 -2.418 1.00 73.15 H new ATOM 0 HG LEU A 65 -0.362 -6.892 -3.435 1.00 25.14 H new ATOM 0 HD11 LEU A 65 0.313 -4.654 -4.214 1.00 52.33 H new ATOM 0 HD12 LEU A 65 0.437 -4.811 -2.445 1.00 52.33 H new ATOM 0 HD13 LEU A 65 1.904 -4.879 -3.450 1.00 52.33 H new ATOM 0 HD21 LEU A 65 0.642 -6.587 -5.662 1.00 43.15 H new ATOM 0 HD22 LEU A 65 2.251 -6.900 -4.971 1.00 43.15 H new ATOM 0 HD23 LEU A 65 1.018 -8.184 -4.974 1.00 43.15 H new ATOM 1043 N GLN A 66 1.749 -9.783 -0.161 1.00 23.21 N ATOM 1044 CA GLN A 66 2.523 -10.417 0.894 1.00 53.24 C ATOM 1045 C GLN A 66 2.922 -11.839 0.563 1.00 74.53 C ATOM 1046 O GLN A 66 3.873 -12.347 1.127 1.00 43.50 O ATOM 1047 CB GLN A 66 1.855 -10.365 2.263 1.00 4.22 C ATOM 1048 CG GLN A 66 1.777 -8.994 2.876 1.00 2.52 C ATOM 1049 CD GLN A 66 1.293 -9.042 4.319 1.00 71.30 C ATOM 1050 OE1 GLN A 66 1.512 -10.029 5.029 1.00 41.41 O ATOM 1051 NE2 GLN A 66 0.675 -7.992 4.771 1.00 71.10 N ATOM 0 H GLN A 66 0.778 -9.587 0.082 1.00 23.21 H new ATOM 0 HA GLN A 66 3.430 -9.815 0.953 1.00 53.24 H new ATOM 0 HB2 GLN A 66 0.845 -10.766 2.174 1.00 4.22 H new ATOM 0 HB3 GLN A 66 2.400 -11.021 2.942 1.00 4.22 H new ATOM 0 HG2 GLN A 66 2.759 -8.523 2.838 1.00 2.52 H new ATOM 0 HG3 GLN A 66 1.103 -8.371 2.288 1.00 2.52 H new ATOM 0 HE21 GLN A 66 0.510 -7.194 4.158 1.00 71.10 H new ATOM 0 HE22 GLN A 66 0.355 -7.966 5.739 1.00 71.10 H new ATOM 1060 N ARG A 67 2.201 -12.482 -0.334 1.00 24.04 N ATOM 1061 CA ARG A 67 2.554 -13.854 -0.734 1.00 42.24 C ATOM 1062 C ARG A 67 3.891 -13.844 -1.448 1.00 32.02 C ATOM 1063 O ARG A 67 4.782 -14.627 -1.145 1.00 35.33 O ATOM 1064 CB ARG A 67 1.493 -14.484 -1.644 1.00 42.50 C ATOM 1065 CG ARG A 67 0.107 -14.556 -1.037 1.00 64.31 C ATOM 1066 CD ARG A 67 -0.871 -15.278 -1.946 1.00 0.14 C ATOM 1067 NE ARG A 67 -0.918 -14.696 -3.292 1.00 2.12 N ATOM 1068 CZ ARG A 67 -2.006 -14.596 -4.058 1.00 53.30 C ATOM 1069 NH1 ARG A 67 -3.203 -14.946 -3.586 1.00 43.10 N ATOM 1070 NH2 ARG A 67 -1.897 -14.131 -5.293 1.00 41.45 N ATOM 0 H ARG A 67 1.380 -12.096 -0.800 1.00 24.04 H new ATOM 0 HA ARG A 67 2.611 -14.457 0.172 1.00 42.24 H new ATOM 0 HB2 ARG A 67 1.441 -13.912 -2.570 1.00 42.50 H new ATOM 0 HB3 ARG A 67 1.812 -15.492 -1.910 1.00 42.50 H new ATOM 0 HG2 ARG A 67 0.157 -15.069 -0.077 1.00 64.31 H new ATOM 0 HG3 ARG A 67 -0.256 -13.547 -0.841 1.00 64.31 H new ATOM 0 HD2 ARG A 67 -0.589 -16.329 -2.017 1.00 0.14 H new ATOM 0 HD3 ARG A 67 -1.867 -15.244 -1.504 1.00 0.14 H new ATOM 0 HE ARG A 67 -0.044 -14.337 -3.675 1.00 2.12 H new ATOM 0 HH11 ARG A 67 -3.293 -15.294 -2.631 1.00 43.10 H new ATOM 0 HH12 ARG A 67 -4.029 -14.866 -4.180 1.00 43.10 H new ATOM 0 HH21 ARG A 67 -0.985 -13.852 -5.654 1.00 41.45 H new ATOM 0 HH22 ARG A 67 -2.725 -14.052 -5.883 1.00 41.45 H new